Add an MD totorial

This commit is contained in:
hannahbaumann
2024-02-16 16:12:26 +01:00
parent 2150c20683
commit 0d39ec4d89
2 changed files with 13 additions and 0 deletions

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@@ -25,6 +25,12 @@ Our :any:`showcase notebook <showcase_notebook>`
walks users through how to use the main components of OpenFE to create a
relative binding free energy calculation.
MD protocol tutorial
-------------------
The :any:`MD protocol <md_tutorial>`
tutorial walks users through how to run an MD simulation of benzene bound to
T4-lysozyme L99A in OpenFE.
.. toctree::
:maxdepth: 1
@@ -33,3 +39,4 @@ relative binding free energy calculation.
rbfe_cli_tutorial
rbfe_python_tutorial
showcase_notebook
md_tutorial

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@@ -0,0 +1,6 @@
{
"path": "../ExampleNotebooks/openmm_md/plain_md.ipynb",
"extra-media": [
"../ExampleNotebooks/openmm_rbfe/assets/",
]
}